CID 23427167

(5z,9z)-2-methoxy-hexacosadienoic acid

Structural Information

Molecular Formula
C27H50O3
SMILES
CCCCCCCCCCCCCCCC/C=C\CC/C=C\CCC(C(=O)O)OC
InChI
InChI=1S/C27H50O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(30-2)27(28)29/h18-19,22-23,26H,3-17,20-21,24-25H2,1-2H3,(H,28,29)/b19-18-,23-22-
InChIKey
USCVSTUZLRXEMP-ZCIBKELESA-N
Compound name
(5Z,9Z)-2-methoxyhexacosa-5,9-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

422.376 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.38328 219.5
[M+Na]+ 445.36522 218.0
[M-H]- 421.36872 214.5
[M+NH4]+ 440.40982 217.1
[M+K]+ 461.33916 212.0
[M+H-H2O]+ 405.37326 211.4
[M+HCOO]- 467.37420 226.0
[M+CH3COO]- 481.38985 230.7
[M+Na-2H]- 443.35067 212.6
[M]+ 422.37545 227.6
[M]- 422.37655 227.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe